# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2144198'
loop_
_audit_author_name
_audit_author_address
'Jose G. Alvarado-Rodriguez'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
cis-bis(N,N'-dimethylimidazole)dichloroplatinum(II)
_chemical_formula_moiety         'C10 H16 Cl2 N4 Pt'
_chemical_formula_sum            'C10 H16 Cl2 N4 Pt'
_chemical_formula_weight         458.26
_chemical_absolute_configuration ?
_chemical_melting_point          553

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.1567(4)
_cell_length_b                   10.5298(3)
_cell_length_c                   8.7320(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1393.60(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37890
_cell_measurement_temperature    294.15
_cell_measurement_theta_max      29.4810
_cell_measurement_theta_min      3.8190
_shelx_estimated_absorpt_T_max   0.146
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    10.436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            91893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.091
_diffrn_reflns_theta_min         3.031
_diffrn_ambient_temperature      294.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -36.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  153.0000   13.8025 49

#__ type_ start__ end____ width___ exp.time_
  2 omega  -34.00   49.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -91.0000   34.9858 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   57.0000  -60.0000 102

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   88.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  5 omega  -13.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   37.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -62.00   40.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -57.0000  150.0000 102

#__ type_ start__ end____ width___ exp.time_
  7 omega  -30.00   51.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -95.0000  -73.6940 81

#__ type_ start__ end____ width___ exp.time_
  8 omega  -67.00  -19.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  126.0000   11.3851 48

#__ type_ start__ end____ width___ exp.time_
  9 omega  -73.00  -26.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  136.0000   82.0000 47

#__ type_ start__ end____ width___ exp.time_
 10 omega  -70.00  -24.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -10.1172  133.0000  -95.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   52.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -99.0000   60.0000 77

#__ type_ start__ end____ width___ exp.time_
 12 omega  -33.00   50.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235  -92.0000 -132.8815 83

#__ type_ start__ end____ width___ exp.time_
 13 omega  -16.00   58.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235 -109.0000  -87.1793 74

#__ type_ start__ end____ width___ exp.time_
 14 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000 -180.0000 177

#__ type_ start__ end____ width___ exp.time_
 15 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000 -150.0000 177

#__ type_ start__ end____ width___ exp.time_
 16 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000 -120.0000 177

#__ type_ start__ end____ width___ exp.time_
 17 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000  -90.0000 177

#__ type_ start__ end____ width___ exp.time_
 18 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000  -60.0000 177

#__ type_ start__ end____ width___ exp.time_
 19 omega  -13.00   86.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
 20 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000    0.0000 177

#__ type_ start__ end____ width___ exp.time_
 21 omega  -77.00   53.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000   30.0000 130

#__ type_ start__ end____ width___ exp.time_
 22 omega  -77.00  100.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       11.5235    0.0000  -30.0000 177
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0291593000
_diffrn_orient_matrix_UB_12      0.0216637000
_diffrn_orient_matrix_UB_13      -0.0579102000
_diffrn_orient_matrix_UB_21      0.0365885000
_diffrn_orient_matrix_UB_22      -0.0162961000
_diffrn_orient_matrix_UB_23      0.0466509000
_diffrn_orient_matrix_UB_31      0.0005688000
_diffrn_orient_matrix_UB_32      -0.0616873000
_diffrn_orient_matrix_UB_33      -0.0326541000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2938
_reflns_number_total             3072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 1329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.030(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3072
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0167
_refine_ls_R_factor_gt           0.0149
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0177P)²+1.1191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0362
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.37824(2) 0.32796(2) 0.46448(6) 0.02335(6) Uani 1 1 d . . . . .
Cl1 Cl 0.33688(11) 0.41313(13) 0.22532(16) 0.0419(3) Uani 1 1 d . . . . .
Cl2 Cl 0.50069(9) 0.22776(12) 0.34666(17) 0.0371(3) Uani 1 1 d . . . . .
N1 N 0.4060(3) 0.1236(4) 0.6958(5) 0.0299(9) Uani 1 1 d . . . . .
N2 N 0.4283(3) 0.3060(4) 0.7968(5) 0.0328(10) Uani 1 1 d . . . . .
N3 N 0.2659(3) 0.5372(4) 0.5929(5) 0.0362(10) Uani 1 1 d . . . . .
N4 N 0.2044(3) 0.3564(4) 0.6179(5) 0.0357(10) Uani 1 1 d . . . . .
C1 C 0.4076(3) 0.2494(5) 0.6627(5) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.4247(4) 0.1034(5) 0.8482(7) 0.0393(13) Uani 1 1 d . . . . .
H2 H 0.427043 0.025365 0.897784 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4387(4) 0.2169(6) 0.9111(7) 0.0429(14) Uani 1 1 d . . . . .
H3 H 0.452818 0.232994 1.012953 0.051 Uiso 1 1 calc R U . . .
C4 C 0.3849(4) 0.0213(5) 0.5892(7) 0.0386(13) Uani 1 1 d . . . . .
H4A H 0.324276 -0.002989 0.601815 0.058 Uiso 1 1 calc R U . . .
H4B H 0.422222 -0.050381 0.609649 0.058 Uiso 1 1 calc R U . . .
H4C H 0.394317 0.049937 0.486153 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4386(5) 0.4425(5) 0.8219(7) 0.0448(14) Uani 1 1 d . . . . .
H5A H 0.469396 0.479396 0.736808 0.067 Uiso 1 1 calc R U . . .
H5B H 0.471622 0.456580 0.914177 0.067 Uiso 1 1 calc R U . . .
H5C H 0.381466 0.481139 0.831319 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2770(3) 0.4118(5) 0.5617(6) 0.0281(10) Uani 1 1 d . . . . .
C7 C 0.1884(4) 0.5573(6) 0.6723(7) 0.0459(16) Uani 1 1 d . . . . .
H7 H 0.167117 0.634647 0.708135 0.055 Uiso 1 1 calc R U . . .
C8 C 0.1501(4) 0.4445(7) 0.6873(7) 0.0473(15) Uani 1 1 d . . . . .
H8 H 0.096595 0.428052 0.735564 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3265(5) 0.6390(6) 0.5488(9) 0.0538(17) Uani 1 1 d . . . . .
H9A H 0.358310 0.667749 0.637332 0.081 Uiso 1 1 calc R U . . .
H9B H 0.293592 0.708423 0.506157 0.081 Uiso 1 1 calc R U . . .
H9C H 0.367442 0.607694 0.473821 0.081 Uiso 1 1 calc R U . . .
C10 C 0.1841(4) 0.2207(6) 0.6081(9) 0.0510(16) Uani 1 1 d . . . . .
H10A H 0.193049 0.191931 0.504948 0.076 Uiso 1 1 calc R U . . .
H10B H 0.123783 0.206798 0.637066 0.076 Uiso 1 1 calc R U . . .
H10C H 0.222231 0.174427 0.675888 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3576(14) . ?
Pt1 Cl2 2.3699(13) . ?
Pt1 C1 1.969(5) . ?
Pt1 C6 1.963(5) . ?
N1 C1 1.356(7) . ?
N1 C2 1.377(7) . ?
N1 C4 1.459(7) . ?
N2 C1 1.350(6) . ?
N2 C3 1.379(7) . ?
N2 C5 1.463(7) . ?
N3 C6 1.359(6) . ?
N3 C7 1.381(7) . ?
N3 C9 1.463(8) . ?
N4 C6 1.339(7) . ?
N4 C8 1.381(8) . ?
N4 C10 1.463(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.332(9) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.328(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl2 89.60(6) . . ?
C1 Pt1 Cl1 176.75(16) . . ?
C1 Pt1 Cl2 91.02(15) . . ?
C6 Pt1 Cl1 90.25(15) . . ?
C6 Pt1 Cl2 179.72(16) . . ?
C6 Pt1 C1 89.1(2) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C4 126.1(4) . . ?
C2 N1 C4 123.2(5) . . ?
C1 N2 C3 110.8(4) . . ?
C1 N2 C5 126.0(5) . . ?
C3 N2 C5 123.2(5) . . ?
C6 N3 C7 110.8(5) . . ?
C6 N3 C9 125.6(5) . . ?
C7 N3 C9 123.7(5) . . ?
C6 N4 C8 111.0(5) . . ?
C6 N4 C10 125.2(5) . . ?
C8 N4 C10 123.9(5) . . ?
N1 C1 Pt1 126.4(4) . . ?
N2 C1 Pt1 129.0(4) . . ?
N2 C1 N1 104.5(4) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.1(5) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(5) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 Pt1 128.3(4) . . ?
N4 C6 Pt1 127.2(4) . . ?
N4 C6 N3 104.4(5) . . ?
N3 C7 H7 126.7 . . ?
C8 C7 N3 106.5(5) . . ?
C8 C7 H7 126.7 . . ?
N4 C8 H8 126.3 . . ?
C7 C8 N4 107.3(5) . . ?
C7 C8 H8 126.3 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 Cl2 0.93 2.92 3.666(6) 138.7 2_655 yes
C4 H4A Cl1 0.96 2.81 3.743(6) 163.5 4_545 yes
C4 H4C Cl2 0.96 2.75 3.506(6) 135.7 . yes
C7 H7 Cl1 0.93 2.94 3.794(7) 154.0 4 yes
C7 H7 Cl2 0.93 2.98 3.708(6) 136.0 4 yes
C10 H10C Cl1 0.96 2.93 3.412(6) 112.6 4_545 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.1(7) . . . . ?
N3 C7 C8 N4 0.2(7) . . . . ?
C1 N1 C2 C3 -0.4(7) . . . . ?
C1 N2 C3 C2 0.2(7) . . . . ?
C2 N1 C1 Pt1 -176.0(4) . . . . ?
C2 N1 C1 N2 0.5(6) . . . . ?
C3 N2 C1 Pt1 176.0(4) . . . . ?
C3 N2 C1 N1 -0.5(6) . . . . ?
C4 N1 C1 Pt1 2.1(7) . . . . ?
C4 N1 C1 N2 178.7(5) . . . . ?
C4 N1 C2 C3 -178.6(5) . . . . ?
C5 N2 C1 Pt1 -3.8(8) . . . . ?
C5 N2 C1 N1 179.8(5) . . . . ?
C5 N2 C3 C2 -180.0(5) . . . . ?
C6 N3 C7 C8 -1.4(7) . . . . ?
C6 N4 C8 C7 1.0(7) . . . . ?
C7 N3 C6 Pt1 -175.6(4) . . . . ?
C7 N3 C6 N4 2.0(6) . . . . ?
C8 N4 C6 Pt1 175.8(4) . . . . ?
C8 N4 C6 N3 -1.9(6) . . . . ?
C9 N3 C6 Pt1 4.9(8) . . . . ?
C9 N3 C6 N4 -177.5(6) . . . . ?
C9 N3 C7 C8 178.1(6) . . . . ?
C10 N4 C6 Pt1 -4.2(8) . . . . ?
C10 N4 C6 N3 178.1(5) . . . . ?
C10 N4 C8 C7 -178.9(6) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2144199'
loop_
_audit_author_name
_audit_author_address
'Jose G. Alvarado-Rodriguez'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
trans-bis(N,N'-dimethylimidazole)dichloroplatinum(II)
_chemical_formula_moiety         'C10 H16 Cl2 N4 Pt'
_chemical_formula_sum            'C10 H16 Cl2 N4 Pt'
_chemical_formula_weight         458.26
_chemical_melting_point          573

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.5840(2)
_cell_length_b                   8.8961(3)
_cell_length_c                   12.5131(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.895(3)
_cell_angle_gamma                90
_cell_volume                     714.43(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10799
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      29.4920
_cell_measurement_theta_min      3.8770
_shelx_estimated_absorpt_T_max   0.150
_shelx_estimated_absorpt_T_min   0.106
_exptl_absorpt_coefficient_mu    10.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19681
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.174
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   86.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000  -30.0000 99

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00  100.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454    0.0000  -90.0000 177

#__ type_ start__ end____ width___ exp.time_
  3 omega  -77.00  100.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454    0.0000  150.0000 177

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   31.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000   30.0000 56

#__ type_ start__ end____ width___ exp.time_
  5 omega  -70.00  -22.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  132.0000 -175.0000 48

#__ type_ start__ end____ width___ exp.time_
  6 omega    1.00   50.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610 -132.0000  115.0000 49

#__ type_ start__ end____ width___ exp.time_
  7 omega  -73.00  -26.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  137.0000    1.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000    0.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   31.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega    5.00   75.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454 -137.0000  -61.0000 70

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -150.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   52.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0082749000
_diffrn_orient_matrix_UB_12      -0.0333636000
_diffrn_orient_matrix_UB_13      -0.0503350000
_diffrn_orient_matrix_UB_21      0.0608425000
_diffrn_orient_matrix_UB_22      -0.0589841000
_diffrn_orient_matrix_UB_23      0.0290920000
_diffrn_orient_matrix_UB_31      -0.0918815000
_diffrn_orient_matrix_UB_32      -0.0420361000
_diffrn_orient_matrix_UB_33      -0.0008701000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1289
_reflns_number_total             1450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0137
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+0.6911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0354
_refine_ls_wR_factor_ref         0.0376
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.500000 0.500000 0.500000 0.02737(6) Uani 1 2 d S . P . .
Cl1 Cl 0.59164(12) 0.24992(8) 0.52871(6) 0.04396(17) Uani 1 1 d . . . . .
N1 N 0.3731(5) 0.4889(2) 0.2518(2) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.1455(4) 0.3783(3) 0.3214(2) 0.0401(6) Uani 1 1 d . . . . .
C1 C 0.3288(4) 0.4508(3) 0.3489(2) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.2195(5) 0.4380(4) 0.1657(3) 0.0476(8) Uani 1 1 d . . . . .
H2 H 0.216040 0.449489 0.091404 0.057 Uiso 1 1 calc R U . . .
C3 C 0.0778(5) 0.3694(4) 0.2088(3) 0.0518(9) Uani 1 1 d . . . . .
H3 H -0.044027 0.323987 0.170548 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5587(5) 0.5689(4) 0.2393(3) 0.0504(8) Uani 1 1 d . . . . .
H4A H 0.632636 0.605186 0.309463 0.076 Uiso 1 1 calc R U . . .
H4B H 0.519349 0.652199 0.190318 0.076 Uiso 1 1 calc R U . . .
H4C H 0.646796 0.502002 0.209826 0.076 Uiso 1 1 calc R U . . .
C5 C 0.0366(5) 0.3161(5) 0.4005(3) 0.0632(10) Uani 1 1 d . . . . .
H5A H 0.127394 0.317029 0.472125 0.095 Uiso 1 1 calc R U . . .
H5B H -0.004688 0.214595 0.380439 0.095 Uiso 1 1 calc R U . . .
H5C H -0.084754 0.375601 0.401150 0.095 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Cl1 2.3121(7) 3_666 ?
Pt1 Cl1 2.3121(7) . ?
Pt1 C1 2.021(3) . ?
Pt1 C1 2.021(3) 3_666 ?
N1 C1 1.354(4) . ?
N1 C2 1.380(4) . ?
N1 C4 1.452(4) . ?
N2 C1 1.344(4) . ?
N2 C3 1.381(4) . ?
N2 C5 1.455(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.326(5) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pt1 Cl1 180.0 3_666 . ?
C1 Pt1 Cl1 89.51(8) . 3_666 ?
C1 Pt1 Cl1 90.49(8) . . ?
C1 Pt1 Cl1 89.51(8) 3_666 . ?
C1 Pt1 Cl1 90.49(8) 3_666 3_666 ?
C1 Pt1 C1 180.0 . 3_666 ?
C1 N1 C2 110.6(3) . . ?
C1 N1 C4 125.1(3) . . ?
C2 N1 C4 124.3(3) . . ?
C1 N2 C3 110.8(3) . . ?
C1 N2 C5 123.9(3) . . ?
C3 N2 C5 125.2(3) . . ?
N1 C1 Pt1 126.7(2) . . ?
N2 C1 Pt1 128.7(2) . . ?
N2 C1 N1 104.5(2) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 Cl1 0.93 2.73 3.638(3) 166.5 4_465 yes
C4 H4B Cl1 0.96 2.81 3.652(3) 146.7 2_655 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -0.2(4) . . . . ?
C1 N1 C2 C3 0.7(4) . . . . ?
C1 N2 C3 C2 -0.4(4) . . . . ?
C2 N1 C1 Pt1 -179.2(2) . . . . ?
C2 N1 C1 N2 -1.0(3) . . . . ?
C3 N2 C1 Pt1 179.0(2) . . . . ?
C3 N2 C1 N1 0.8(3) . . . . ?
C4 N1 C1 Pt1 2.3(4) . . . . ?
C4 N1 C1 N2 -179.4(3) . . . . ?
C4 N1 C2 C3 179.2(3) . . . . ?
C5 N2 C1 Pt1 -1.9(4) . . . . ?
C5 N2 C1 N1 179.9(3) . . . . ?
C5 N2 C3 C2 -179.5(3) . . . . ?

